Detailed information for compound 229251

Basic information

Technical information
  • TDR Targets ID: 229251
  • Name: methyl 5-(6-aminopurin-9-yl)-3,4-dihydroxyoxo lane-2-carboxylate
  • MW: 295.251 | Formula: C11H13N5O5
  • H donors: 3 H acceptors: 6 LogP: -1.33 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2N
  • InChi: 1S/C11H13N5O5/c1-20-11(19)7-5(17)6(18)10(21-7)16-3-15-4-8(12)13-2-14-9(4)16/h2-3,5-7,10,17-18H,1H3,(H2,12,13,14)
  • InChiKey: BSIFNWLUZWFSOL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxylate
  • 5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-tetrahydrofurancarboxylic acid methyl ester
  • methyl 5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolane-2-carboxylate
  • 5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-carboxylic acid methyl ester
  • 5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofurancarboxylic acid methyl ester
  • 5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxylic acid methyl ester
  • 35803-56-6
  • NSC144696

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0026 0.5
Loa Loa (eye worm) adenosylhomocysteinase 0.0156 0.1158 0.1158
Loa Loa (eye worm) hypothetical protein 0.0029 0.0111 0.0111
Schistosoma mansoni hypothetical protein 0.0042 0.0219 0.0193
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.014 0.1029 0.1005
Leishmania major S-adenosylhomocysteine hydrolase 0.0156 0.1158 0.1158
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0026 0.0026
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.084 0.084
Toxoplasma gondii adenosylhomocysteinase, putative 0.0156 0.1158 0.1134
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.014 0.1029 0.1029
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0586 0.4691 0.4691
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0219 0.0193
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0066 0.0085
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1232 1 1
Schistosoma mansoni hypothetical protein 0.0307 0.2397 0.2377
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0066 0.0085
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0219 0.0193
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0156 0.1158 0.1158
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0066 0.0085
Echinococcus multilocularis adenosylhomocysteinase 0.0156 0.1158 0.1134
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0026 0.0026
Echinococcus granulosus importin subunit beta 1 0.0029 0.0111 0.0084
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0481 0.0456
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0026 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.014 0.1029 0.1005
Entamoeba histolytica adenosylhomocysteinase, putative 0.0156 0.1158 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0026 0.0026
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1232 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0111 0.0111
Echinococcus multilocularis tar DNA binding protein 0.0074 0.0481 0.0456
Schistosoma mansoni adenosylhomocysteinase 0.0097 0.0669 0.0644
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0481 0.0456
Schistosoma mansoni hypothetical protein 0.0168 0.1258 0.1235
Loa Loa (eye worm) TAR-binding protein 0.0074 0.0481 0.0481
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0156 0.1158 0.1134
Entamoeba histolytica hypothetical protein 0.0023 0.0066 0.0349
Brugia malayi Cytochrome P450 family protein 0.0025 0.0082 0.0082
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0111 0.0084
Brugia malayi RNA binding protein 0.0074 0.0481 0.0481
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0481 0.0456
Brugia malayi Adenosylhomocysteinase 0.0156 0.1158 0.1158
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0049 0.0277 0.0537
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0219 0.0193
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0066 0.0066
Plasmodium falciparum importin beta, putative 0.0029 0.0111 0.0084
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0156 0.1158 0.2425
Plasmodium falciparum adenosylhomocysteinase 0.0156 0.1158 0.1134
Onchocerca volvulus 0.1232 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.1232 1 1
Brugia malayi hypothetical protein 0.0586 0.4691 0.4691
Echinococcus multilocularis thymidylate synthase 0.1232 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0026 0.0026
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0156 0.1158 0.1158
Entamoeba histolytica hypothetical protein 0.0042 0.0219 0.17
Echinococcus granulosus snurportin 1 0.0307 0.2397 0.2377
Loa Loa (eye worm) thymidylate synthase 0.1232 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1232 1 1
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0481 0.0456
Loa Loa (eye worm) RNA binding protein 0.0074 0.0481 0.0481
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.0481 0.0481
Brugia malayi MH2 domain containing protein 0.0118 0.084 0.084
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0026 0.5
Brugia malayi Importin beta-1 subunit 0.0029 0.0111 0.0111
Schistosoma mansoni tar DNA-binding protein 0.0074 0.0481 0.0456
Schistosoma mansoni adenosylhomocysteinase 0.0097 0.0669 0.0644
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0156 0.1158 0.1158
Schistosoma mansoni hypothetical protein 0.0168 0.1258 0.1235
Entamoeba histolytica hypothetical protein 0.0042 0.0219 0.17
Echinococcus granulosus geminin 0.0168 0.1258 0.1235
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0026 0.0026
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0156 0.1158 0.1158
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1232 1 1
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0156 0.1158 0.1134
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1232 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0586 0.4691 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0156 0.1158 0.2425
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0156 0.1158 0.1134
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.014 0.1029 0.1029
Brugia malayi hypothetical protein 0.0042 0.0219 0.0219
Entamoeba histolytica hypothetical protein 0.0042 0.0219 0.17
Brugia malayi RNA, U transporter 1 0.0082 0.0546 0.0546
Schistosoma mansoni adenosylhomocysteinase 0.0097 0.0669 0.0644
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.1029 0.1005
Leishmania major importin beta-1 subunit, putative 0.0023 0.0066 0.0066
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0945 0.7639 0.7633
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0026 0.0026
Brugia malayi TAR-binding protein 0.0074 0.0481 0.0481
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0111 0.0111
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.1029 0.1005
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0082 0.0082
Echinococcus granulosus adenosylhomocysteinase 0.0156 0.1158 0.1134
Entamoeba histolytica hypothetical protein 0.0042 0.0219 0.17
Schistosoma mansoni importin beta-1 0.0029 0.0111 0.0084
Mycobacterium tuberculosis Hypothetical protein 0.0586 0.4691 0.4677
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1232 1 1
Schistosoma mansoni adenosylhomocysteinase 0.0156 0.1158 0.1134
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.0481 0.0481
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1232 1 1
Echinococcus multilocularis snurportin 1 0.0307 0.2397 0.2377
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0026 0.0026
Echinococcus multilocularis geminin 0.0168 0.1258 0.1235
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.084 0.084
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0307 0.2397 0.2397
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.014 0.1029 0.1005
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.014 0.1029 0.1005
Plasmodium vivax importin-beta 2, putative 0.0029 0.0111 0.0084
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0111 0.0084
Echinococcus granulosus tar DNA binding protein 0.0074 0.0481 0.0456
Echinococcus granulosus thymidylate synthase 0.1232 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.014 0.1029 0.1005
Schistosoma mansoni adenosylhomocysteinase 0.0097 0.0669 0.0644
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1232 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1232 1 1

Activities

Activity type Activity value Assay description Source Reference
K2 (binding) = 0.78 min-1 Inhibition of S-adenosyl-L-homocysteine hydrolase, dissociation constant. ChEMBL. 8863793
Ki (binding) = 1.7 uM Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant. ChEMBL. 8863793
Ratio (binding) = 4.6 Inhibition of S-adenosyl-L-homocysteine hydrolase, second order rate constant k2/KI ChEMBL. 8863793

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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